Summary

IMPPAT Phytochemical identifier: IMPHY007728

Phytochemical name: Calenduloside H

Synonymous chemical names:
calenduloside h

External chemical identifiers:
CID:44566500, ChEMBL:CHEMBL504681, ZINC:ZINC000252463682, FDASRS:XRX4A17TSS

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-33(56)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-35(58)36(34(57)37(66-41)38(59)60)65-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31-,32+,33+,34-,35+,36-,37-,39-,40-,41+,45-,46+,47+,48-/m0/s1

InChIKey:
QZMAEZWZCGBZFK-AOJWCAIYSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H][C@@H]O)[C@@H]O[C@@H][C@H]6O))C=O)O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))C)))))C))))))))))[C@@H][C@H][C@H]6O))O))O

Functional groups:
CC(=O)O, CC(=O)O[C@@H](C)OC, CC=C(C)C, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCC(CC6CCCCC6)C5)CC4CCC3C1CC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.275

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Chemical structure download